2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile

C12H10N2O3 — CID 15179574

IUPAC2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile
SMILESC#CCC(C#N)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3/c1-3-4-9(8-13)11-7-10(17-2)5-6-12(11)14(15)16/h1,5-7,9H,4H2,2H3
InChIKeyCPQXEDGXVQHCHE-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.23
Rot. Bonds4

About 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile

2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile (PubChem CID 15179574) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile.

Molecular Properties

Compound Name2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile
PubChem CID15179574
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile
SMILESC#CCC(C#N)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3/c1-3-4-9(8-13)11-7-10(17-2)5-6-12(11)14(15)16/h1,5-7,9H,4H2,2H3
InChIKeyCPQXEDGXVQHCHE-UHFFFAOYSA-N
XLogP2.23
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
2-[ethoxy(methoxy)methyl]-4-methoxy-1-nitrobenzene
CID 145139314
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
CID 135375254
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile
CID 11977113

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile?
The IUPAC name of 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile (CID 15179574) is 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile.
What is the SMILES notation for 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile?
The canonical SMILES for 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile is C#CCC(C#N)c1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile?
The InChIKey is CPQXEDGXVQHCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-3-4-9(8-13)11-7-10(17-2)5-6-12(11)14(15)16/h1,5-7,9H,4H2,2H3.
What are the key properties of 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile?
2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile has a molecular weight of 230.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile is sourced from PubChem (CID 15179574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).